2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid

C16H16N2O2S2 — CID 118871319

IUPAC2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid
SMILESCc1nc(-c2ccc(Cn3c(C)cc(C(=O)O)c3C)s2)cs1
InChIInChI=1S/C16H16N2O2S2/c1-9-6-13(16(19)20)10(2)18(9)7-12-4-5-15(22-12)14-8-21-11(3)17-14/h4-6,8H,7H2,1-3H3,(H,19,20)
InChIKeyQXRVVNYSJLTHLM-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.34
Rot. Bonds4

About 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid (PubChem CID 118871319) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid
PubChem CID118871319
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid
SMILESCc1nc(-c2ccc(Cn3c(C)cc(C(=O)O)c3C)s2)cs1
InChIInChI=1S/C16H16N2O2S2/c1-9-6-13(16(19)20)10(2)18(9)7-12-4-5-15(22-12)14-8-21-11(3)17-14/h4-6,8H,7H2,1-3H3,(H,19,20)
InChIKeyQXRVVNYSJLTHLM-UHFFFAOYSA-N
XLogP4.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid (CID 118871319) is 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid is Cc1nc(-c2ccc(Cn3c(C)cc(C(=O)O)c3C)s2)cs1.
What is the InChIKey of 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid?
The InChIKey is QXRVVNYSJLTHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-9-6-13(16(19)20)10(2)18(9)7-12-4-5-15(22-12)14-8-21-11(3)17-14/h4-6,8H,7H2,1-3H3,(H,19,20).
What are the key properties of 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 118871319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).